Design, DFT Calculations and Antimicrobial Activity of New Synthesized Piperazine Derivative

The title compound (2,2'-(piperazine-1,4-diyl)bis(N'-((E)-5-chloro-2-hydroxybenzylidene) acetohydrazide) (5-ClPAH) was synthesized by reacting 1,4-Piperazinediacetic acid, 1,4-dihydrazide and 5 -Chloro-2-hydroxybenzaldehyde. Mass spectrometry, 1H, 13C-NMR, IR results of the were examined. Many information about physical chemical properties 5-ClPAH can be obtained theoretical calculations. Density functional theory (DFT) is widely used method for predicting structures. structure optimized using DFT/6311G with GAUSSIAN09. Frontier Molecular Orbitls (HOMO LUMO) energies calculated. Global reactivity descriptors also electrophilic nucleophilic regions defined molecular electrostatic potential surface. Antibacterial fungal activity evaluated.